Mrv0541 02241210042D          

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    0.3611   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034177

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)

> <INCHI_KEY>
CAQINDLNYJDVHH-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29550891332883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.506901802666668

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.632015640485228

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466723225429382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1694008449601263

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
135.05949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2a,3a)-Dihydroxy-12-ursen-24-oic acid

> <CAS>
164920-64-3

$$$$